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| SMILES: | O(Cc1ccccc1)C(=O)NCC(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)[O-] |
| InChI: | InChI=1/C21H29N3O6/c1-14(2)11-16(20(27)28)23-19(26)17-9-6-10-24(17)18(25)12-22-21(29)30-13-15-7-4-3-5-8-15/h3-5,7-8,14,16-17H,6,9-13H2,1-2H3,(H,22,29)(H,23,26)(H,27,28)/p-1/t16-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=57.7403 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.47 g/mol | logS: -4.21507 | SlogP: 0.451 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.067563 | Sterimol/B1: 2.54628 | Sterimol/B2: 3.73492 | Sterimol/B3: 4.07431 | |||
| Sterimol/B4: 9.73006 | Sterimol/L: 17.5247 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 728.516 | Positive charged surface: 465.204 | Negative charged surface: 263.312 | Volume: 402.5 | |||
| Hydrophobic surface: 506.323 | Hydrophilic surface: 222.193 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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